1,4-CYCLOHEXANEDIMETHYL DIBENZOATE

Mainterm	1,4-CYCLOHEXANEDIMETHYL DIBENZOATE
CAS Reg.No.(or other ID)	35541-81-2
Regnum	175.105

From www.fda.gov

2D Structure
CID	118244
IUPAC Name	[4-(benzoyloxymethyl)cyclohexyl]methyl benzoate
InChI	InChI=1S/C22H24O4/c23-21(19-7-3-1-4-8-19)25-15-17-11-13-18(14-12-17)16-26-22(24)20-9-5-2-6-10-20/h1-10,17-18H,11-16H2
InChI Key	CVPZXHCZKMFVOZ-UHFFFAOYSA-N
Canonical SMILES	C1CC(CCC1COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3
Molecular Formula	C22H24O4
Wikipedia	1,4-bis(benzoyloxymethyl)cyclohexane

From Pubchem

Property Name	Property Value
Molecular Weight	352.43
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Complexity	399.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 O A A A A A A A A A A A A A A A A A A A A A A A A A A w Y M A A A A A A A A A B Q A A A G g A A A A A A D Q C g m A I w C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A N R i C M Q A k w A E I q Y e I y D C O A A A A A A A A A A C A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	352.167
Exact Mass	352.167
XLogP3	None
XLogP3-AA	5.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9310
Human Intestinal Absorption	HIA+	0.9342
Caco-2 Permeability	Caco2+	0.6249
P-glycoprotein Substrate	Non-substrate	0.6507
P-glycoprotein Inhibitor	Non-inhibitor	0.7850
P-glycoprotein Inhibitor	Inhibitor	0.5103
Renal Organic Cation Transporter	Non-inhibitor	0.6810
Distribution
Subcellular localization	Mitochondria	0.9144
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8343
CYP450 2D6 Substrate	Non-substrate	0.9170
CYP450 3A4 Substrate	Non-substrate	0.7417
CYP450 1A2 Inhibitor	Non-inhibitor	0.7871
CYP450 2C9 Inhibitor	Inhibitor	0.6639
CYP450 2D6 Inhibitor	Non-inhibitor	0.9073
CYP450 2C19 Inhibitor	Inhibitor	0.6903
CYP450 3A4 Inhibitor	Non-inhibitor	0.8696
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5345
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8400
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8802
AMES Toxicity	Non AMES toxic	0.8654
Carcinogens	Non-carcinogens	0.8145
Fish Toxicity	High FHMT	0.9937
Tetrahymena Pyriformis Toxicity	High TPT	0.9998
Honey Bee Toxicity	High HBT	0.6324
Biodegradation	Ready biodegradable	0.5626
Acute Oral Toxicity	III	0.5664
Carcinogenicity (Three-class)	Non-required	0.6049

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.5395	LogS
Caco-2 Permeability	0.8911	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7026	LD50, mol/kg
Fish Toxicity	0.0125	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.8309	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acid esters
Alternative Parents	Carboxylic acid esters Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Dicarboxylic acids and derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.